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Extra info for Full-Potential Electronic Structure Method: Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory
In order to successfully use RSPt one does not need to follow in detail all the aspects of this implementation, although it is of course desired. 1 Notation Descriptions of electronic structure methods unavoidably carry a high overhead in functional symbols and indices, and what follows is no exception. For reference we deﬁne here special symbols and functions used extensively; other symbols will be deﬁned as they are used. The particular forms of the functions and parameters (although not necessarily the symbols we use) are in common use in LMTO literature (see, for example, ).
15) where the integral is over the unit cell (Uc ). 16) a standard numerical problem, which may be solved by existing software such as LAPACK or BLAS. 5 Linear Muﬃn-Tin Orbital Method in the Atomic Sphere Approximation Abstract In this chapter the linear muﬃn-tin orbitals (LMTO) are deﬁned, which includes linearization of the radial part of the wave function, the ‘head’ and ‘tails’ of the basis functions, and the so called structure constant. The atomic sphere approximation (ASA) is introduced and a comparison between the Korringa–Kohn– Rostoker (KKR) method and the linear muﬃn-tin orbital method is made.
The Kohn–Sham equation is solved for k-points at the corners of each triangle. 4 Diﬀerent Types of k-Space Integration 29 G2 tetraheder 1 G1 k2ε2 k2ε2 k12 k1ε1 k13 k3ε3 k1ε1 k3ε3 Fig. 3. Illustration of the LTM in two dimensions. The BZ is divided into triangles, and the k-states which is occupied up to an energy E are shown as the colored region (top). The tetraheder labeled “tetraheder 1” is shown in the lower right part of the ﬁgure. In the lower, left part of the ﬁgure an approximate linear interpolation of the occupied area is shown.
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